5J6O

Crystal structure of a trans-AT PKS dehydratase domain of C0ZGQ7 from Brevibacillus brevis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00000
Spacegroup name	P 41 2 2
Unit cell lengths	63.500, 63.500, 145.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.800 - 3.195
R-factor	0.2753
Rwork	0.272
R-free	0.30620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kg9
RMSD bond length	0.007
RMSD bond angle	1.149
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10pre_2131: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.800	3.300
High resolution limit [Å]	3.195	3.195
Rmerge	0.062	0.885
Number of reflections	5296
<I/σ(I)>	21.6	2.2
Completeness [%]	95.5	93.1
Redundancy	6.5	6.3
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	10% PEG20000, 20% PEG550MME, 0.1 M Mops/Hepes pH 7.5, 0.1 M MgCl2